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An ab initio investigation of the torsional potential function of n-butane

✍ Scribed by Steele, Derek

Book ID
127224532
Publisher
The Royal Society of Chemistry
Year
1985
Weight
457 KB
Volume
81
Category
Article
ISSN
0300-9238

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The molecular parameters of hydrogen peroxide, H.,O:, have been determined in large-scale ab initio calculations using the coupled cluster method, CCSD(T), and basis sets of doubleto quadruple-zeta quality. With the larogest basis set employed, cc-pVQZ, the equilibrium parameters are determined to b